There is a problem calculating the BSSE on organocopper-(I)-molecules.
I use the basisset and expanded ECP's from Hay and Wadt for cu and the
The calculation for a dimere involving ghostfunctions for the coppercation
gives a higher total energy than the calculation for the corresponding
monomer without that functions. One expects a lower energy because of the
better discription with the additional ghostfunctions. We assume that it is
reasoned by the ECP-calculation.
boehme -AatT- convex.uni-marburg.de